2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

C22H22ClN3O4 — CID 46200295

IUPAC2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCc1ccc(-c2nc(-c3cc4cc(C(N)(CO)CO)oc4cc3Cl)no2)cc1
InChIInChI=1S/C22H22ClN3O4/c1-2-3-13-4-6-14(7-5-13)21-25-20(26-30-21)16-8-15-9-19(22(24,11-27)12-28)29-18(15)10-17(16)23/h4-10,27-28H,2-3,11-12,24H2,1H3
InChIKeyKTOAAAOGWWGDEA-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.89
Rot. Bonds7

About 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 46200295) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID46200295
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCc1ccc(-c2nc(-c3cc4cc(C(N)(CO)CO)oc4cc3Cl)no2)cc1
InChIInChI=1S/C22H22ClN3O4/c1-2-3-13-4-6-14(7-5-13)21-25-20(26-30-21)16-8-15-9-19(22(24,11-27)12-28)29-18(15)10-17(16)23/h4-10,27-28H,2-3,11-12,24H2,1H3
InChIKeyKTOAAAOGWWGDEA-UHFFFAOYSA-N
XLogP3.89
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 46200295) is 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is CCCc1ccc(-c2nc(-c3cc4cc(C(N)(CO)CO)oc4cc3Cl)no2)cc1.
What is the InChIKey of 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is KTOAAAOGWWGDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-2-3-13-4-6-14(7-5-13)21-25-20(26-30-21)16-8-15-9-19(22(24,11-27)12-28)29-18(15)10-17(16)23/h4-10,27-28H,2-3,11-12,24H2,1H3.
What are the key properties of 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 427.89 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-chloro-5-[5-(4-propylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 46200295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).